6-aminododecanedioic acid

• ChemBase ID: 182208
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: C(=O)(O)CCCCC(N)CCCCCC(=O)O
• Canonical SMILES: NC(CCCCC(=O)O)CCCCCC(=O)O
• InChI: InChI=1S/C12H23NO4/c13-10(7-4-5-9-12(16)17)6-2-1-3-8-11(14)15/h10H,1-9,13H2,(H,14,15)(H,16,17)
• InChIKey: XYDQDGJOQQAPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminododecanedioic acid
• IUPAC Traditional name: 6-aminododecanedioic acid

Database IDs

• PubChem SID: 164238118
• PubChem CID: 2832743

CALCULATED PROPERTIES

• Acid pKa: 4.319596
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2787992
• LogD (pH = 7.4): -3.0411716
• Log P: -0.96417755
• Molar Refractivity: 63.672 cm^3
• Polarizability: 25.425798 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds